ethaboxam_CONF59_gas

Title:	ethaboxam_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397073
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF59_gas
S	-1.809114	1.004790	-0.233537
S	2.869558	0.218995	1.735053
O	0.456105	-2.209722	-0.656694
N	1.002637	-0.023829	-0.718189
N	-3.541756	-0.856939	0.117599
N	-4.421240	1.293326	0.316765
N	3.097672	0.523043	-3.351498
C	-2.364438	-1.484772	-0.121431
C	-1.284153	-0.660388	-0.331340
C	-2.359204	-2.979613	-0.089039
C	2.396144	-0.278077	-0.959655
C	-3.412368	0.437232	0.097242
C	0.098787	-1.049915	-0.583249
C	3.277272	0.372249	0.071548
C	-1.972996	-3.511587	1.290115
C	-4.316137	2.723227	0.152896
C	4.435696	1.066245	-0.096354
C	-5.603317	3.406482	0.571673
C	5.005432	1.479247	1.137443
C	2.788918	0.162790	-2.305330
C	4.265041	1.088833	2.208137
H	-3.366710	-3.312679	-0.341212
H	-1.676753	-3.375336	-0.837290
H	2.519567	-1.365724	-0.926458
H	0.721693	0.940837	-0.655189
H	-2.639025	-3.126691	2.062256
H	-0.952221	-3.231333	1.543635
H	-2.034006	-4.599580	1.307431
H	-5.332069	0.870258	0.389773
H	-3.490162	3.094149	0.768139
H	-4.077642	2.978468	-0.886425
H	4.867759	1.278832	-1.064081
H	-5.835823	3.205135	1.617037
H	-5.512180	4.484137	0.450094
H	-6.445917	3.078990	-0.038715
H	5.920755	2.046219	1.218792
H	4.461019	1.275936	3.251904

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.732617
S1	C9	1.748704
S2	C14	1.719583
S2	C21	1.711081
O3	C13	1.215822
N4	C11	1.436945
N4	C13	1.374047
N4	H25	1.006717
N5	C8	1.355503
N5	C12	1.300782
N6	C16	1.443093
N6	H29	1.006939
N6	C12	1.341235
N7	C20	1.148729
C8	C10	1.495201
C8	C9	1.375022
C9	C13	1.458668
C10	H23	1.087297
C10	H22	1.090684
C10	C15	1.527815
C11	C14	1.504224
C11	H24	1.095131
C11	C20	1.469516
C14	C17	1.360797
C15	H28	1.089840
C15	H26	1.089927
C15	H27	1.088483
C16	H31	1.096456
C16	C18	1.516260
C16	H30	1.094688
C17	C19	1.420361
C17	H32	1.080910
C18	H34	1.088314
C18	H33	1.089672
C18	H35	1.090779
C19	H36	1.079764
C19	C21	1.359039
C21	H37	1.078362

Total SCF energy

	Value	Units
Total Energy	-1633.82952712	Eh
Nuclear Repulsion	1876.49937084	Eh
Electronic Energy	-3510.32889796	Eh
One Electron Energy	-5966.64188539	Eh
Two Electron Energy	2456.31298743	Eh
Potential Energy	-3262.75495747	Eh
Kinetic Energy	1628.92543036	Eh
Virial Ratio	2.00301063
Dispersion correction	-0.015939732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.36160	18.97566	-1.38594
y	2.48806	-0.73567	1.75239
z	6.96572	-5.46430	1.50142
μ [Debye]			6.84210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82952712	Eh
Final Single Point Energy	-1633.84546685
Nuclear Repulsion	1876.49937084	Eh
Dispersion correction	-0.015939732	Eh

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